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Collisions of Water with Helium: Calculations versus Experiment

AutorHernández, Marta I. ; Carmona-Novillo, Estela ; Bartolomei, Massimiliano ; Campos-Martínez, José ; Tejeda, Guzmán ; Moreno, Elena ; Fernández Sánchez, José María ; Montero, Salvador
Fecha de publicación27-oct-2014
Citación8th International Meeting on Photodynamics and Related Aspects (PHOTODYNAMICS) (2014)
ResumenA detailed knowledge of the collisional excitation of water by He is very important for the modeling of water-rich regions in the interstellar medium. Since the pioneering calculations of the H2O-He potential energy surface (PES) and rotationally inelastic rate coefficients by Green et al [1], several improved calculations of PESs have been reported more recently [2-4]. Rate coefficients may be substantially different using one or another PES due to the high sensitivity of the dynamics to their features. We will report a combined experimental-theoretical study for the determination of the state-to-state rate coefficients of ortho- and para-H2O:He inelastic collisions in the 20-120 K thermal range. In the experiment, the H2O rotational populations along a supersonic jet of a mixture of He and highly diluted H2O are accurately measured using Raman spectroscopy. On the other hand, rate coefficients are computed by means of closecoupling calculations using the different PESs [2-4]. These calculations are tested against the experiments through a detailed analysis of the kinetic Master equation which combines both experimental and theoretical data. It is found that the rates based on the Hodges[2] and Patkowski[3] PESs agree with experiment within 15%, while the rates by Green[1] are between 25-40% too low. In this contribution, we will give an analysis of the different H2O-He PESs and their effects on the rotationally inelastic dynamics. This assessment will be completed by calculations of total integral cross sections in comparison with molecular beam experiments[5]. Finally, a preliminary estimation of water-water rate coefficients (affecting less diluted mixtures) will be reported.
DescripciónConferencia invitada; Oaxaca, México, 27th-31st of October 2014. http://www.photodynamics.hol.es/index.php
Aparece en las colecciones: (CFMAC-IEM) Comunicaciones congresos
(CFMAC-IFF) Comunicaciones congresos
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